(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide

C17H14BrClN2O4 — CID 28839072

IUPAC(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H14BrClN2O4/c1-10(25-13-4-2-3-12(19)6-13)17(22)21-20-8-11-5-15-16(7-14(11)18)24-9-23-15/h2-8,10H,9H2,1H3,(H,21,22)/b20-8-/t10-/m1/s1
InChIKeyRXMRCQXWZPVRHD-UDKNBNFDSA-N
MW425.67 g/mol
LogP3.75
Rot. Bonds5

About (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide

(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide (PubChem CID 28839072) has the molecular formula C17H14BrClN2O4 and a molecular weight of 425.67 g/mol. Its IUPAC name is (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide
PubChem CID28839072
Molecular FormulaC17H14BrClN2O4
Molecular Weight425.67 g/mol
Exact Mass423.98
IUPAC Name(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C\c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H14BrClN2O4/c1-10(25-13-4-2-3-12(19)6-13)17(22)21-20-8-11-5-15-16(7-14(11)18)24-9-23-15/h2-8,10H,9H2,1H3,(H,21,22)/b20-8-/t10-/m1/s1
InChIKeyRXMRCQXWZPVRHD-UDKNBNFDSA-N
XLogP3.75
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.67
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1368198
2-(3-chlorophenoxy)-N-[(E)-(2-chlorophenyl)methylideneamino]propanamide
CID 11835557
(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839107
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839102
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
(2S)-2-(3-chlorophenoxy)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 26972495
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 3678892
methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate
CID 3636743
methyl 4-[(Z)-[[(2S)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]benzoate
CID 40542975
[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 44722050
(2R)-2-(3-chlorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135783828

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide?
The IUPAC name of (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide (CID 28839072) is (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide is C[C@@H](Oc1cccc(Cl)c1)C(=O)N/N=C\c1cc2c(cc1Br)OCO2.
What is the InChIKey of (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide?
The InChIKey is RXMRCQXWZPVRHD-UDKNBNFDSA-N. The full InChI is InChI=1S/C17H14BrClN2O4/c1-10(25-13-4-2-3-12(19)6-13)17(22)21-20-8-11-5-15-16(7-14(11)18)24-9-23-15/h2-8,10H,9H2,1H3,(H,21,22)/b20-8-/t10-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide?
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide has a molecular weight of 425.67 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide is sourced from PubChem (CID 28839072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).